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Information card for entry 2240504
Preview
| Coordinates | 2240504.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | <i>fac</i>-Triaquatris(thiocyanato-κ<i>N</i>)iron(III)‒2,3-dimethylpyrazine (1/3) |
|---|---|
| Formula | C21 H30 Fe N9 O3 S3 |
| Calculated formula | C21 H30 Fe N9 O3 S3 |
| SMILES | Cc1nccnc1C.[OH2][Fe](N=C=S)(N=C=S)(N=C=S)([OH2])[OH2].c1cnc(c(C)n1)C.c1cnc(c(C)n1)C |
| Title of publication | Crystal structure of the co-crystal <i>fac</i>-triaquatris(thiocyanato-κ<i>N</i>)iron(III)‒2,3-dimethylpyrazine (1/3) |
| Authors of publication | Kucheriv, Olesia I.; Shylin, Sergii I.; Ilina, Tetiana A.; Dechert, Sebastian; Gural'skiy, Il'ya A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | 374 - 376 |
| a | 16.9383 ± 0.0012 Å |
| b | 16.9383 ± 0.0012 Å |
| c | 17.6259 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4379.5 ± 0.5 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133.15 K |
| Number of distinct elements | 6 |
| Space group number | 161 |
| Hermann-Mauguin space group symbol | R 3 c :H |
| Hall space group symbol | R 3 -2"c |
| Residual factor for all reflections | 0.0449 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0683 |
| Weighted residual factors for all reflections included in the refinement | 0.0701 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203907 (current) | 2017-12-03 | cif/ Updating space group information in entries 1544665, 1544717, 2001370, 2240504, 4032274, 4085252, 4085253, 4085517, 5900015, 7041312, 7042093, 7042096, 7044002, 7054849, 7112975. |
2240504.cif |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240504.cif |
| 134097 | 2015-03-19 | cif/ hkl/ Adding structures of 2240504 via cif-deposit CGI script. |
2240504.cif |
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